X-ray Doppler spectroscopy of ultrafast fragmentation

Gel’mukhanov, Faris; Kimberg, Victor; Ågren, Hans

doi:10.1016/j.chemphys.2003.11.017

Cited by 2 publications

(2 citation statements)

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“…It has been well established by a series of experimentaltheoretical studies that sharp atomic-like peaks may appear in RIXS 4,12,13 and resonant Auger scattering (RAS) [14][15][16] spectra of molecules. These sharp features are explained by the decay taking place in isolated atoms and are usually considered as fingerprints of ultrafast dissociation (UFD) 17,18 in the coreexcited state.…”

Section: Introductionmentioning

confidence: 99%

“…These sharp features are explained by the decay taking place in isolated atoms and are usually considered as fingerprints of ultrafast dissociation (UFD) 17,18 in the coreexcited state. This process has been observed in many diatomic 16,18,19 and polyatomic 14,15,[20][21][22] molecules subsequent to dissociation of the core-excited molecule. In the cases where UFD leads to formation of a polyatomic core-excited fragment, the sharp atomic-like features may be broadened by vibrational structure.…”

Section: Introductionmentioning

confidence: 99%

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Ultrafast dissociation features in RIXS spectra of the water molecule

Ertan

Savchenko

Ignatova

et al. 2018

Phys. Chem. Chem. Phys.

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In this combined theoretical and experimental study we report on an analysis of the resonant inelastic X-ray scattering (RIXS) spectra of gas phase water via the lowest dissociative core-excited state |1s-1O4a11. We focus on the spectral feature near the dissociation limit of the electronic ground state. We show that the narrow atomic-like peak consists of the overlapping contribution from the RIXS channels back to the ground state and to the first valence excited state |1b-114a11 of the molecule. The spectral feature has signatures of ultrafast dissociation (UFD) in the core-excited state, as we show by means of ab initio calculations and time-dependent nuclear wave packet simulations. We show that the electronically elastic RIXS channel gives substantial contribution to the atomic-like resonance due to the strong bond length dependence of the magnitude and orientation of the transition dipole moment. By studying the RIXS for an excitation energy scan over the core-excited state resonance, we can understand and single out the molecular and atomic-like contributions in the decay to the lowest valence-excited state. Our study is complemented by a theoretical discussion of RIXS in the case of isotopically substituted water (HDO and D2O) where the nuclear dynamics is significantly affected by the heavier fragments' mass.

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